Related papers: Solvent-aware Interfaces in Continuum Solvation
Understanding dissipative and decohering processes is fundamental to the study of quantum systems. An accurate and generic method for investigating these processes is to simulate both the system and environment, which, however, is…
The interaction between charged objects in solution is generally expected to recapitulate two central principles of electromagnetics: (i) like-charged objects repel, and (ii) they do so regardless of the sign of their electrical charge.…
The problem of a solute described by Quantum Chemistry within a solvent represented as a polarizable continuum model (PCM) is here reformulated in terms of the open quantum systems (OQS) theory. Using its stochastic Schr\"{o}dinger Equation…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Soft particles at fluid interfaces play an important role in many aspects of our daily life, such as the food industry, paints and coatings, and medical applications. Analytical methods are not capable of describing the emergent effects of…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
Due to their flexibility, dexterity, and compact size, Continuum Manipulators (CMs) can enhance minimally invasive interventions. In these procedures, the CM may be operated in proximity of sensitive organs; therefore, requiring accurate…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Quantum collision models normally consist of a system interacting with a set of ancillary units representing the environment. While these ancillary systems are usually assumed to be either two level systems (TLS) or harmonic oscillators, in…
Soft materials with a liquid component are an emerging paradigm in materials design. The incorporation of a liquid phase, such as water, liquid metals, or complex fluids, into solid materials imparts unique properties and characteristics…
Liquid simulations for computer animation often avoid simulating the air phase to reduce computational costs and ensure good conditioning of the linear systems required to enforce incompressibility. However, this free surface assumption…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Quantum systems inside high-Q cavities offer an excellent testbed for the control of emergent symmetries induced by light and their interplay with quantum matter. Recently several developments in cavity experiments with neutral atoms and…
Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to…
We outline selected trends and results in theoretical modeling of quantum systems in support of the developing research field of quantum information processing. The resulting modeling tools have been applied to semiconductor materials and…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
Biomolecular condensates help organize the cell cytoplasm and nucleoplasm into spatial compartments with different chemical compositions. A key feature of such compositional patterning is the local enrichment of enzymatically active…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
Today's quantum computers are primarily accessible through the cloud and potentially shifting to the edge network in the future. With the rapid advancement and proliferation of quantum computing research worldwide, there has been a…